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January 28, 2026
C8H12O
Datos Químicos de C8H12O
ID
94989
Molecular Scaffold
daTH@@ReYJjynjjjbrDjgH@
Molecular Formula
C8H12O
Elemental Composition %
C: 38.0952380952381%
H: 57.1428571428571%
O: 4.76190476190476%
N: 0%
Weight
124.182
Programa de Cálculo
G16
SMILES
C[C@H]1OC[C@@H]2[C@@H]3[C@H]1C[C@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-5-2-6-7(3-9-4)8(5)6/h4-8H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AABRHZGJNCJRSJ-OZRXBMAMSA-N